(2S)-2-amino-2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethanol

C12H14BrN3O2 — CID 104916032

IUPAC(2S)-2-amino-2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
SMILESCc1cc(-c2noc([C@@H](N)CO)n2)cc(C)c1Br
InChIInChI=1S/C12H14BrN3O2/c1-6-3-8(4-7(2)10(6)13)11-15-12(18-16-11)9(14)5-17/h3-4,9,17H,5,14H2,1-2H3/t9-/m0/s1
InChIKeyNRYQWGCFRDJWSQ-VIFPVBQESA-N
MW312.17 g/mol
LogP2.11
Rot. Bonds3

About (2S)-2-amino-2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethanol

(2S)-2-amino-2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethanol (PubChem CID 104916032) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is (2S)-2-amino-2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethanol.

Molecular Properties

Compound Name(2S)-2-amino-2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
PubChem CID104916032
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name(2S)-2-amino-2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
SMILESCc1cc(-c2noc([C@@H](N)CO)n2)cc(C)c1Br
InChIInChI=1S/C12H14BrN3O2/c1-6-3-8(4-7(2)10(6)13)11-15-12(18-16-11)9(14)5-17/h3-4,9,17H,5,14H2,1-2H3/t9-/m0/s1
InChIKeyNRYQWGCFRDJWSQ-VIFPVBQESA-N
XLogP2.11
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethanol with MolForge

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Related Compounds

1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 114329309
(1S)-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909683
3-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 114329314
3-amino-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837393
(2S)-2-amino-2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 103083198
(2R)-2-amino-2-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 104915667
[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine
CID 114329286
2-amino-2-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 81491989
(2S)-2-amino-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 93251327
2-amino-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 43514739
(2S)-2-amino-2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 104915736
3-(4-bromo-3,5-dimethylphenyl)-5-methyl-1,2,4-oxadiazole
CID 86697340

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethanol?
The IUPAC name of (2S)-2-amino-2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethanol (CID 104916032) is (2S)-2-amino-2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethanol.
What is the SMILES notation for (2S)-2-amino-2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethanol?
The canonical SMILES for (2S)-2-amino-2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethanol is Cc1cc(-c2noc([C@@H](N)CO)n2)cc(C)c1Br.
What is the InChIKey of (2S)-2-amino-2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethanol?
The InChIKey is NRYQWGCFRDJWSQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-6-3-8(4-7(2)10(6)13)11-15-12(18-16-11)9(14)5-17/h3-4,9,17H,5,14H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-2-amino-2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethanol?
(2S)-2-amino-2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethanol has a molecular weight of 312.17 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethanol is sourced from PubChem (CID 104916032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).